8-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 687293
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1c(cc3c(c1)OCCO3)OC)CC2
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C19H24N2O6/c1-25-14-10-16-15(26-6-7-27-16)8-12(14)11-21-4-2-19(3-5-21)13(18(23)24)9-17(22)20-19/h8,10,13H,2-7,9,11H2,1H3,(H,20,22)(H,23,24)
• InChIKey: CAQHGTXAEYUXLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4084995
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.89068
• LogD (pH = 7.4): -3.0408123
• Log P: -2.8941126
• 摩尔折射率: 95.7177 cm^3
• 极化性: 37.447685 Å^3
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.22
• LOG S: -3.07
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 4